./iterations/neb0_image06_iter54_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:17:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.35 18 2.37
3 0.099 0.308 0.192- 4 2.36 22 2.37 1 2.37 10 2.39
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.102 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.459 0.065- 13 2.34 9 2.35 30 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.34 28 2.35 6 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.319 0.655 0.521- 76 1.58 43 1.60 78 1.61 74 1.77
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.851 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.105 0.542 0.827- 48 1.67 36 2.33 16 2.35 20 2.41
18 0.851 0.464 0.563- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.538 0.430- 43 1.69 27 2.35 6 2.35 38 2.37
27 0.609 0.539 0.309- 52 1.69 26 2.35 5 2.35 30 2.36
28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.194- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 33 2.35 13 2.35 34 2.36 40 2.38
36 0.351 0.536 0.953- 47 1.69 17 2.33 28 2.34 37 2.35
37 0.598 0.539 0.825- 56 1.69 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 40 2.36 20 2.36 23 2.37 26 2.37
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.659 0.738- 77 1.59 75 1.59 56 1.60 74 1.79
43 0.353 0.593 0.518- 11 1.60 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.143 0.602 0.767- 63 0.98 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.592 0.533- 66 0.98 5 1.68
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.596 0.743- 42 1.60 37 1.69
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.049 0.620 0.722- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.938 0.621 0.518- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.755 0.657- 79 0.95
74 0.472 0.687 0.618- 80 1.52 11 1.77 42 1.79
75 0.795 0.680 0.716- 42 1.59
76 0.314 0.681 0.387- 11 1.58
77 0.536 0.683 0.865- 42 1.59
78 0.127 0.669 0.573- 11 1.61
79 0.429 0.792 0.667- 73 0.95
80 0.607 0.700 0.520- 74 1.52
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849183120 0.307673400 0.063318680
0.849824490 0.385194190 0.444184690
0.099163920 0.307518000 0.192390310
0.099207610 0.383603570 0.318267840
0.856336400 0.540337420 0.437070310
0.102269320 0.537438950 0.307110650
0.850300030 0.458980810 0.065430130
0.845352120 0.229751590 0.442058810
0.099663960 0.458630090 0.192180920
0.095206110 0.229020720 0.314038990
0.318586920 0.655347640 0.521022850
0.849458840 0.308018290 0.565349130
0.849725890 0.384206850 0.938435130
0.099460740 0.309083070 0.693709030
0.100133940 0.387523920 0.812948290
0.850956660 0.537949730 0.947954460
0.104830270 0.542241810 0.826540590
0.851056580 0.463680140 0.563463650
0.845359610 0.228998790 0.942469690
0.099856590 0.466585100 0.692351570
0.095569280 0.230063260 0.815058730
0.349128450 0.307660580 0.063330700
0.349083230 0.385675660 0.443898430
0.599098030 0.307805990 0.192457270
0.599872040 0.383915240 0.318699580
0.354664250 0.537891790 0.430029110
0.608511880 0.538691290 0.308705900
0.351619870 0.458303170 0.068660920
0.345243910 0.229689580 0.441881610
0.602399650 0.459373160 0.193626120
0.595339050 0.229305600 0.314142060
0.348911350 0.308204450 0.564776100
0.349880430 0.384292940 0.939262130
0.598968720 0.308406480 0.693054710
0.599374320 0.386282810 0.812983560
0.350802070 0.536203370 0.952566890
0.597718060 0.538994890 0.824747860
0.349396270 0.463822730 0.564108650
0.345519950 0.228975880 0.942618800
0.600307220 0.464309440 0.690795210
0.595331380 0.229706940 0.814835880
0.601331790 0.658733310 0.738423250
0.353312770 0.592976550 0.518390230
0.111048750 0.590195380 0.211759120
0.334688320 0.178144440 0.540605120
0.084319380 0.177170340 0.216165200
0.364624980 0.589190670 0.046660620
0.142678780 0.601994780 0.766904040
0.334452660 0.177297800 0.040914950
0.084674350 0.179211270 0.714409610
0.857590280 0.592146160 0.533277440
0.613580730 0.591337790 0.213425480
0.834427220 0.178265580 0.540916610
0.584668000 0.177538140 0.216048670
0.860597850 0.590374480 0.044178060
0.593415200 0.595612010 0.742680760
0.834553190 0.177316550 0.040754490
0.584584890 0.178678350 0.714715940
0.012125390 0.593154560 0.150475090
0.933428640 0.175265130 0.601318170
0.183105610 0.173862470 0.155808780
0.263936400 0.593727760 0.105547860
0.049211250 0.619751460 0.721694180
0.933347020 0.173982510 0.101104060
0.183944310 0.175770840 0.654337440
0.938269930 0.621337240 0.518301440
0.513596360 0.593722370 0.152599430
0.433628060 0.174902110 0.600947920
0.683457440 0.174212350 0.155700440
0.761752400 0.594096710 0.105140760
0.433259100 0.174053050 0.101273440
0.683708730 0.175465270 0.654447560
0.430588270 0.754594600 0.657112810
0.472039370 0.686754130 0.617808490
0.794838990 0.679539730 0.716374880
0.314497280 0.680767760 0.387462180
0.536400960 0.683122260 0.865460040
0.127275920 0.669397970 0.573394370
0.428971710 0.791823280 0.666947010
0.607437890 0.699587740 0.520229470
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84918312 0.30767340 0.06331868
0.84982449 0.38519419 0.44418469
0.09916392 0.30751800 0.19239031
0.09920761 0.38360357 0.31826784
0.85633640 0.54033742 0.43707031
0.10226932 0.53743895 0.30711065
0.85030003 0.45898081 0.06543013
0.84535212 0.22975159 0.44205881
0.09966396 0.45863009 0.19218092
0.09520611 0.22902072 0.31403899
0.31858692 0.65534764 0.52102285
0.84945884 0.30801829 0.56534913
0.84972589 0.38420685 0.93843513
0.09946074 0.30908307 0.69370903
0.10013394 0.38752392 0.81294829
0.85095666 0.53794973 0.94795446
0.10483027 0.54224181 0.82654059
0.85105658 0.46368014 0.56346365
0.84535961 0.22899879 0.94246969
0.09985659 0.46658510 0.69235157
0.09556928 0.23006326 0.81505873
0.34912845 0.30766058 0.06333070
0.34908323 0.38567566 0.44389843
0.59909803 0.30780599 0.19245727
0.59987204 0.38391524 0.31869958
0.35466425 0.53789179 0.43002911
0.60851188 0.53869129 0.30870590
0.35161987 0.45830317 0.06866092
0.34524391 0.22968958 0.44188161
0.60239965 0.45937316 0.19362612
0.59533905 0.22930560 0.31414206
0.34891135 0.30820445 0.56477610
0.34988043 0.38429294 0.93926213
0.59896872 0.30840648 0.69305471
0.59937432 0.38628281 0.81298356
0.35080207 0.53620337 0.95256689
0.59771806 0.53899489 0.82474786
0.34939627 0.46382273 0.56410865
0.34551995 0.22897588 0.94261880
0.60030722 0.46430944 0.69079521
0.59533138 0.22970694 0.81483588
0.60133179 0.65873331 0.73842325
0.35331277 0.59297655 0.51839023
0.11104875 0.59019538 0.21175912
0.33468832 0.17814444 0.54060512
0.08431938 0.17717034 0.21616520
0.36462498 0.58919067 0.04666062
0.14267878 0.60199478 0.76690404
0.33445266 0.17729780 0.04091495
0.08467435 0.17921127 0.71440961
0.85759028 0.59214616 0.53327744
0.61358073 0.59133779 0.21342548
0.83442722 0.17826558 0.54091661
0.58466800 0.17753814 0.21604867
0.86059785 0.59037448 0.04417806
0.59341520 0.59561201 0.74268076
0.83455319 0.17731655 0.04075449
0.58458489 0.17867835 0.71471594
0.01212539 0.59315456 0.15047509
0.93342864 0.17526513 0.60131817
0.18310561 0.17386247 0.15580878
0.26393640 0.59372776 0.10554786
0.04921125 0.61975146 0.72169418
0.93334702 0.17398251 0.10110406
0.18394431 0.17577084 0.65433744
0.93826993 0.62133724 0.51830144
0.51359636 0.59372237 0.15259943
0.43362806 0.17490211 0.60094792
0.68345744 0.17421235 0.15570044
0.76175240 0.59409671 0.10514076
0.43325910 0.17405305 0.10127344
0.68370873 0.17546527 0.65444756
0.43058827 0.75459460 0.65711281
0.47203937 0.68675413 0.61780849
0.79483899 0.67953973 0.71637488
0.31449728 0.68076776 0.38746218
0.53640096 0.68312226 0.86546004
0.12727592 0.66939797 0.57339437
0.42897171 0.79182328 0.66694701
0.60743789 0.69958774 0.52022947
position of ions in cartesian coordinates (Angst):
6.50737517 7.79219806 0.68620100
6.51229005 9.75550509 4.81374497
0.75990304 7.78826237 2.08498381
0.76023784 9.71522073 3.44915133
6.56219147 13.68469357 4.73664459
0.78370003 13.61128634 3.32823796
6.51593416 11.62423979 0.70908333
6.47801783 5.81873472 4.79070626
0.76373489 11.61535739 2.08271460
0.72957394 5.80022456 3.40332218
2.44136343 16.59746540 5.64646009
6.50948804 7.80093282 6.12683551
6.51153447 9.73049952 10.17006550
0.76217760 7.82789965 7.51790512
0.76733640 9.81450830 8.81013199
6.52096598 13.62422245 10.27322895
0.80332484 13.73292453 8.95743527
6.52173168 11.74325596 6.10640208
6.47807523 5.79966916 10.21378907
0.76521103 11.81682756 7.50319398
0.73235695 5.82662814 8.83300337
2.67540623 7.79187338 0.68633126
2.67505970 9.76769890 4.81064270
4.59094811 7.79555606 2.08570947
4.59687943 9.72311415 3.45383021
2.71782761 13.62275505 4.66033727
4.66308739 13.64300335 3.34552610
2.69449823 11.60707774 0.74409624
2.64563861 5.81716424 4.78878590
4.61624876 11.63417652 2.09837661
4.56214267 5.80743949 3.40443918
2.67374257 7.80564754 6.12062544
2.68116872 9.73267986 10.17902791
4.58995720 7.81076419 7.51081409
4.59306535 9.78307570 8.81051422
2.68823134 13.57999379 10.32321505
4.58037327 13.65069238 8.93800699
2.67745856 11.74686722 6.11339211
2.64775393 5.79908893 10.21540502
4.60021426 11.75919374 7.48632730
4.56208390 5.81760390 8.83058829
4.60806564 16.68321156 8.00248475
2.70747109 15.01784270 5.61792970
0.85097768 14.94740623 2.29488864
2.56475006 4.51172172 5.85867824
0.64614784 4.48705146 2.34263848
2.79415768 14.92196075 0.50567327
1.09336176 15.24624020 8.31113848
2.56294418 4.49027954 0.44340595
0.64886801 4.53874047 7.74224269
6.57180007 14.99681208 5.77926627
4.70193049 14.97633914 2.31294742
6.39429923 4.51478973 5.86205394
4.48036935 4.49636644 2.34137561
6.59484738 14.95194216 0.47876912
4.54740002 15.08458889 8.04862449
6.39526455 4.49075441 0.44166700
4.47973247 4.52524363 7.74556247
0.09291808 15.02235102 1.63073767
7.15295701 4.43879974 6.51664135
1.40315660 4.40327569 1.68854026
2.02257103 15.03686800 1.14384960
0.37711073 15.69594943 7.82118747
7.15233155 4.40631584 1.09569099
1.40958364 4.45160745 7.09122497
7.19005630 15.73611121 5.61696746
3.93574027 15.03673149 1.65375970
3.32293519 4.42960582 6.51262886
5.23740271 4.41213682 1.68736615
5.83738482 15.04621210 1.13943775
3.32010781 4.40810235 1.09752660
5.23932837 4.44386852 7.09241836
3.29964097 19.11101376 7.12130237
3.61728490 17.39287245 6.69535124
6.09093066 17.21015911 7.76354083
2.41002411 17.24126044 4.19902838
4.11049420 17.30089098 9.37921547
0.97532810 16.95330687 6.21402387
3.28725311 20.05387475 7.22787815
4.65485729 17.71789902 5.63786203
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810251. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9236. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2378
Maximum index for augmentation-charges 4208 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101079E+04 (-0.1160384E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -37607.02232647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28920664
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02760115
eigenvalues EBANDS = -532.42706984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.07928949 eV
energy without entropy = 2101.10689065 energy(sigma->0) = 2101.08848988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2238731E+04 (-0.2151075E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -37607.02232647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28920664
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00635735
eigenvalues EBANDS = -2771.19233502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.65201718 eV
energy without entropy = -137.65837453 energy(sigma->0) = -137.65413630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3245903E+03 (-0.3213343E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -37607.02232647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28920664
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00329827
eigenvalues EBANDS = -3095.77952679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.24226803 eV
energy without entropy = -462.24556630 energy(sigma->0) = -462.24336746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1253604E+02 (-0.1247112E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -37607.02232647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28920664
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348234
eigenvalues EBANDS = -3108.31574928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.77830645 eV
energy without entropy = -474.78178880 energy(sigma->0) = -474.77946723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4690123E+00 (-0.4686482E+00)
number of electron 326.0000018 magnetization
augmentation part 11.8107775 magnetization
Broyden mixing:
rms(total) = 0.42108E+01 rms(broyden)= 0.42066E+01
rms(prec ) = 0.43648E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -37607.02232647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28920664
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00349003
eigenvalues EBANDS = -3108.78476923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.24731871 eV
energy without entropy = -475.25080874 energy(sigma->0) = -475.24848206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2923737E+02 (-0.1257461E+02)
number of electron 326.0000017 magnetization
augmentation part 9.4784238 magnetization
Broyden mixing:
rms(total) = 0.24829E+01 rms(broyden)= 0.24820E+01
rms(prec ) = 0.25095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -37998.76505716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.13665173
PAW double counting = 19890.01446402 -19220.54204664
entropy T*S EENTRO = 0.00391659
eigenvalues EBANDS = -2706.91947732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00994714 eV
energy without entropy = -446.01386374 energy(sigma->0) = -446.01125267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1545760E+00 (-0.1579495E+01)
number of electron 326.0000017 magnetization
augmentation part 8.9175089 magnetization
Broyden mixing:
rms(total) = 0.10504E+01 rms(broyden)= 0.10502E+01
rms(prec ) = 0.10753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
1.1982 1.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38066.96706552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00193914
PAW double counting = 28238.00942936 -27568.60958210
entropy T*S EENTRO = 0.00332411
eigenvalues EBANDS = -2644.66416973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.16452311 eV
energy without entropy = -446.16784722 energy(sigma->0) = -446.16563115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.4990535E+00 (-0.1860987E+00)
number of electron 326.0000017 magnetization
augmentation part 9.1421880 magnetization
Broyden mixing:
rms(total) = 0.44708E+00 rms(broyden)= 0.44703E+00
rms(prec ) = 0.46054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
1.0406 1.0406 2.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38081.38297011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.91829598
PAW double counting = 31593.64049141 -30923.97358664
entropy T*S EENTRO = 0.00318577
eigenvalues EBANDS = -2631.93248765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66546962 eV
energy without entropy = -445.66865538 energy(sigma->0) = -445.66653154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5154895E-01 (-0.5160787E-01)
number of electron 326.0000017 magnetization
augmentation part 9.1974200 magnetization
Broyden mixing:
rms(total) = 0.84209E-01 rms(broyden)= 0.84168E-01
rms(prec ) = 0.89470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
2.5010 1.0900 1.0900 1.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38128.53463836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08579172
PAW double counting = 34621.93119278 -33952.47636938
entropy T*S EENTRO = 0.00321111
eigenvalues EBANDS = -2588.68471018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61392067 eV
energy without entropy = -445.61713179 energy(sigma->0) = -445.61499104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8915634E-02 (-0.1232523E-01)
number of electron 326.0000017 magnetization
augmentation part 9.1538352 magnetization
Broyden mixing:
rms(total) = 0.49541E-01 rms(broyden)= 0.49502E-01
rms(prec ) = 0.53216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
2.4129 1.7599 0.9811 1.0677 1.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38139.17706293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82626687
PAW double counting = 34999.57462606 -34330.07672014
entropy T*S EENTRO = 0.00320208
eigenvalues EBANDS = -2578.83474988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62283630 eV
energy without entropy = -445.62603838 energy(sigma->0) = -445.62390366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4354291E-02 (-0.2081921E-02)
number of electron 326.0000017 magnetization
augmentation part 9.1678294 magnetization
Broyden mixing:
rms(total) = 0.19268E-01 rms(broyden)= 0.19252E-01
rms(prec ) = 0.22853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
2.5344 1.9057 1.0892 1.0166 1.0416 1.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38138.27005901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70701704
PAW double counting = 34858.30516678 -34188.68037635
entropy T*S EENTRO = 0.00318821
eigenvalues EBANDS = -2579.75372890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62719059 eV
energy without entropy = -445.63037880 energy(sigma->0) = -445.62825333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2247834E-02 (-0.5368020E-03)
number of electron 326.0000017 magnetization
augmentation part 9.1703947 magnetization
Broyden mixing:
rms(total) = 0.11126E-01 rms(broyden)= 0.11120E-01
rms(prec ) = 0.14424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
2.8019 2.4699 0.9543 1.1184 1.1184 1.0438 1.0438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38140.85492124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86872392
PAW double counting = 34858.51557677 -34188.89472886
entropy T*S EENTRO = 0.00318737
eigenvalues EBANDS = -2577.32887803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62943843 eV
energy without entropy = -445.63262580 energy(sigma->0) = -445.63050088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2596671E-02 (-0.3213309E-03)
number of electron 326.0000017 magnetization
augmentation part 9.1650259 magnetization
Broyden mixing:
rms(total) = 0.68165E-02 rms(broyden)= 0.68107E-02
rms(prec ) = 0.91407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
2.6851 2.3321 1.0501 1.0501 1.0806 1.0806 0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38142.70941035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96347481
PAW double counting = 34832.88383104 -34163.25323830
entropy T*S EENTRO = 0.00318295
eigenvalues EBANDS = -2575.58147688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63203510 eV
energy without entropy = -445.63521805 energy(sigma->0) = -445.63309608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6940015E-03 (-0.5101405E-04)
number of electron 326.0000017 magnetization
augmentation part 9.1677887 magnetization
Broyden mixing:
rms(total) = 0.47936E-02 rms(broyden)= 0.47915E-02
rms(prec ) = 0.73253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
2.7650 2.2884 1.4392 1.0469 1.0469 1.1112 1.1112 0.9774 0.6991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38142.53689259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95482310
PAW double counting = 34829.52699286 -34159.89804216
entropy T*S EENTRO = 0.00318312
eigenvalues EBANDS = -2575.74439507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63272910 eV
energy without entropy = -445.63591222 energy(sigma->0) = -445.63379014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1825257E-02 (-0.5065244E-04)
number of electron 326.0000017 magnetization
augmentation part 9.1679929 magnetization
Broyden mixing:
rms(total) = 0.32183E-02 rms(broyden)= 0.32155E-02
rms(prec ) = 0.51968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
3.3131 2.4215 2.2567 0.9952 0.9952 1.0527 1.0527 1.0723 0.8781 0.7731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38142.91665168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97791599
PAW double counting = 34821.53502937 -34151.91374340
entropy T*S EENTRO = 0.00318295
eigenvalues EBANDS = -2575.38188921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63455436 eV
energy without entropy = -445.63773730 energy(sigma->0) = -445.63561534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2513536E-02 (-0.4386694E-04)
number of electron 326.0000017 magnetization
augmentation part 9.1684080 magnetization
Broyden mixing:
rms(total) = 0.32309E-02 rms(broyden)= 0.32298E-02
rms(prec ) = 0.39498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
3.8116 2.4839 2.4734 0.9955 0.9955 1.0374 1.0374 1.0160 1.0160 0.9859
0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38143.11522808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99018857
PAW double counting = 34811.57239263 -34141.95419443
entropy T*S EENTRO = 0.00318174
eigenvalues EBANDS = -2575.19500995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63706789 eV
energy without entropy = -445.64024963 energy(sigma->0) = -445.63812847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1028053E-02 (-0.2701289E-04)
number of electron 326.0000017 magnetization
augmentation part 9.1692909 magnetization
Broyden mixing:
rms(total) = 0.19138E-02 rms(broyden)= 0.19121E-02
rms(prec ) = 0.23684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
4.0861 2.5269 2.5269 1.1263 1.1263 1.0800 1.0800 1.0311 1.0082 1.0082
0.8183 0.8183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38143.02036430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99099327
PAW double counting = 34816.04792245 -34146.42971788
entropy T*S EENTRO = 0.00318148
eigenvalues EBANDS = -2575.29171261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63809595 eV
energy without entropy = -445.64127743 energy(sigma->0) = -445.63915644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6066302E-03 (-0.1921395E-04)
number of electron 326.0000017 magnetization
augmentation part 9.1692291 magnetization
Broyden mixing:
rms(total) = 0.23304E-02 rms(broyden)= 0.23285E-02
rms(prec ) = 0.25556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5838
4.9886 2.7164 2.3094 1.7463 0.9939 0.9939 0.9988 0.9988 1.0925 1.0925
1.0443 0.8066 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38142.81149787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98904423
PAW double counting = 34824.66792669 -34155.04940443
entropy T*S EENTRO = 0.00318158
eigenvalues EBANDS = -2575.49955441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63870258 eV
energy without entropy = -445.64188415 energy(sigma->0) = -445.63976310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2582863E-03 (-0.4459704E-05)
number of electron 326.0000017 magnetization
augmentation part 9.1687932 magnetization
Broyden mixing:
rms(total) = 0.18979E-02 rms(broyden)= 0.18976E-02
rms(prec ) = 0.20455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
6.1249 2.9179 2.3653 2.3653 1.0325 1.0325 0.9690 0.9690 1.0220 1.0220
0.8950 0.8950 0.8807 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38142.68063128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98751356
PAW double counting = 34826.79306070 -34157.17434246
entropy T*S EENTRO = 0.00318172
eigenvalues EBANDS = -2575.62934474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63896086 eV
energy without entropy = -445.64214258 energy(sigma->0) = -445.64002144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1342775E-03 (-0.5166978E-05)
number of electron 326.0000017 magnetization
augmentation part 9.1689747 magnetization
Broyden mixing:
rms(total) = 0.66244E-03 rms(broyden)= 0.66105E-03
rms(prec ) = 0.75918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
6.4541 3.0390 2.3315 2.3315 1.0361 1.0361 0.9835 0.9835 1.0302 1.0302
0.9279 0.9279 0.9922 0.9101 0.7395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38142.49715313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98352686
PAW double counting = 34827.76857305 -34158.14810448
entropy T*S EENTRO = 0.00318190
eigenvalues EBANDS = -2575.81072098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63909514 eV
energy without entropy = -445.64227704 energy(sigma->0) = -445.64015577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5023743E-04 (-0.9244327E-06)
number of electron 326.0000017 magnetization
augmentation part 9.1687790 magnetization
Broyden mixing:
rms(total) = 0.37256E-03 rms(broyden)= 0.37225E-03
rms(prec ) = 0.46342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
6.7668 3.0975 2.4946 2.1998 1.0649 1.0649 1.2755 1.2755 0.9878 0.9878
0.9412 0.9412 0.8752 0.8752 0.8230 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38142.43186202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98383956
PAW double counting = 34827.34064847 -34157.72077129
entropy T*S EENTRO = 0.00318193
eigenvalues EBANDS = -2575.87578366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63914538 eV
energy without entropy = -445.64232731 energy(sigma->0) = -445.64020602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4952331E-04 (-0.4256585E-06)
number of electron 326.0000017 magnetization
augmentation part 9.1687333 magnetization
Broyden mixing:
rms(total) = 0.28954E-03 rms(broyden)= 0.28940E-03
rms(prec ) = 0.35355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6918
7.3227 3.1170 2.4460 2.4460 1.7466 1.0271 1.0271 0.9968 0.9968 1.0512
1.0512 1.0889 1.0889 0.8783 0.8783 0.8396 0.7574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38142.33894862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98342762
PAW double counting = 34826.32183380 -34156.70166643
entropy T*S EENTRO = 0.00318190
eigenvalues EBANDS = -2575.96862481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63919490 eV
energy without entropy = -445.64237680 energy(sigma->0) = -445.64025554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3328613E-04 (-0.2018071E-06)
number of electron 326.0000017 magnetization
augmentation part 9.1687080 magnetization
Broyden mixing:
rms(total) = 0.23314E-03 rms(broyden)= 0.23308E-03
rms(prec ) = 0.27277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
7.5081 3.4583 2.4707 2.3090 2.3090 1.0595 1.0595 1.1869 1.1869 1.0071
1.0071 1.0751 1.0751 0.8786 0.8786 0.8691 0.8691 0.7319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38142.25299710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98294400
PAW double counting = 34825.04061192 -34155.42047951
entropy T*S EENTRO = 0.00318186
eigenvalues EBANDS = -2576.05409098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63922819 eV
energy without entropy = -445.64241005 energy(sigma->0) = -445.64028881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2194662E-04 (-0.2617248E-06)
number of electron 326.0000017 magnetization
augmentation part 9.1687571 magnetization
Broyden mixing:
rms(total) = 0.18511E-03 rms(broyden)= 0.18498E-03
rms(prec ) = 0.20510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
7.7167 3.7469 2.8868 2.2844 2.2844 1.0368 1.0368 1.1603 1.1603 1.0002
1.0002 1.1305 1.1305 0.8732 0.8732 0.9567 0.9567 0.7850 0.7850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38142.16726807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98186760
PAW double counting = 34824.41464699 -34154.79461973
entropy T*S EENTRO = 0.00318185
eigenvalues EBANDS = -2576.13866040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63925013 eV
energy without entropy = -445.64243198 energy(sigma->0) = -445.64031075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.8955842E-05 (-0.1536405E-06)
number of electron 326.0000017 magnetization
augmentation part 9.1687571 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23430.17972743
-Hartree energ DENC = -38142.13649708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98216197
PAW double counting = 34824.58634686 -34154.96631815
entropy T*S EENTRO = 0.00318184
eigenvalues EBANDS = -2576.16973617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63925909 eV
energy without entropy = -445.64244093 energy(sigma->0) = -445.64031970
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.3030 2 -89.3389 3 -89.3001 4 -89.3184 5 -89.6504
6 -89.6075 7 -89.2162 8 -89.6562 9 -89.2160 10 -89.6506
11 -91.5360 12 -89.2620 13 -89.3139 14 -89.2808 15 -89.3808
16 -89.5865 17 -89.5847 18 -89.3428 19 -89.6484 20 -89.3708
21 -89.6595 22 -89.2965 23 -89.3625 24 -89.3041 25 -89.3203
26 -89.8272 27 -89.5997 28 -89.1802 29 -89.6598 30 -89.2153
31 -89.6504 32 -89.2713 33 -89.3199 34 -89.2741 35 -89.3686
36 -89.5069 37 -89.8271 38 -89.3792 39 -89.6448 40 -89.3959
41 -89.6572 42 -91.3458 43 -76.9986 44 -76.5018 45 -76.4710
46 -76.4726 47 -76.4320 48 -76.4254 49 -76.4720 50 -76.4758
51 -76.4989 52 -76.4762 53 -76.4634 54 -76.4714 55 -76.4818
56 -76.8780 57 -76.4753 58 -76.4671 59 -39.7091 60 -39.7850
61 -39.8147 62 -39.6908 63 -40.3929 64 -39.8155 65 -39.7884
66 -40.5715 67 -39.6402 68 -39.7945 69 -39.8133 70 -39.6984
71 -39.8138 72 -39.7824 73 -39.4987 74 -71.1177 75 -81.4681
76 -81.4639 77 -81.2827 78 -81.9290 79 -79.1163 80 -81.8036
E-fermi : -0.0657 XC(G=0): -5.5281 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2609 2.00000
2 -25.9646 2.00000
3 -25.7226 2.00000
4 -25.5051 2.00000
5 -25.3014 2.00000
6 -23.5311 2.00000
7 -21.2746 2.00000
8 -21.2051 2.00000
9 -21.1620 2.00000
10 -21.0799 2.00000
11 -20.9090 2.00000
12 -20.7841 2.00000
13 -20.7006 2.00000
14 -20.6836 2.00000
15 -20.6765 2.00000
16 -20.6745 2.00000
17 -20.6729 2.00000
18 -20.6724 2.00000
19 -20.6690 2.00000
20 -20.2376 2.00000
21 -20.1770 2.00000
22 -20.1348 2.00000
23 -16.6179 2.00000
24 -11.8845 2.00000
25 -11.2722 2.00000
26 -11.0780 2.00000
27 -10.8183 2.00000
28 -10.7666 2.00000
29 -10.6095 2.00000
30 -10.3764 2.00000
31 -10.3063 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.129 26.693 0.002 0.001 0.000 0.003 0.001 0.000
26.693 37.251 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29653.19458-35085.78190 28862.70149 80.35859 -38.20725 -41.09968
Hartree 34048.79695-28782.34141 32875.57510 23.38342 -2.71070 14.51913
E(xc) -1328.73275 -1329.86320 -1327.48623 0.26178 -0.06566 -0.16987
Local -67960.29170 59598.79445-65964.08681 -99.39132 31.04082 8.25584
n-local 904.51096 905.04021 906.39747 0.36038 -2.10939 -1.31787
augment -25.26195 -19.51860 -23.50037 -0.59213 0.90129 2.91588
Kinetic 4563.22084 4550.74808 4504.99840 -4.92739 11.00600 16.38680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.0064288 -18.3657125 -20.8442980 -0.5466704 -0.1448815 -0.5097732
in kB -0.0048972 -13.9902136 -15.8782939 -0.4164301 -0.1103645 -0.3883234
external PRESSURE = -9.9578016 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50738 7.79220 0.68620 0.000787 0.010889 0.011947
6.51229 9.75551 4.81374 -0.010783 -0.009294 -0.015251
0.75990 7.78826 2.08498 0.001561 -0.001596 0.001889
0.76024 9.71522 3.44915 -0.005394 -0.005880 0.034444
6.56219 13.68469 4.73664 0.004916 -0.049931 -0.041408
0.78370 13.61129 3.32824 0.027434 -0.012326 0.026353
6.51593 11.62424 0.70908 0.000497 0.026223 -0.038757
6.47802 5.81873 4.79071 0.002390 0.004680 -0.012426
0.76373 11.61536 2.08271 -0.018117 -0.017567 -0.052411
0.72957 5.80022 3.40332 0.003344 0.015197 0.014471
2.44136 16.59747 5.64646 -0.096291 0.111065 0.099703
6.50949 7.80093 6.12684 0.007761 -0.006489 0.013018
6.51153 9.73050 10.17007 0.007805 0.002988 -0.035439
0.76218 7.82790 7.51791 0.004985 -0.003094 -0.014530
0.76734 9.81451 8.81013 -0.008373 -0.016146 0.006683
6.52097 13.62422 10.27323 0.012780 0.021232 -0.014104
0.80332 13.73292 8.95744 0.038290 -0.099714 0.050108
6.52173 11.74326 6.10640 -0.006911 -0.009432 0.018444
6.47808 5.79967 10.21379 0.004211 0.011491 -0.011563
0.76521 11.81683 7.50319 -0.010992 -0.046090 0.027823
0.73236 5.82663 8.83300 0.004455 0.018672 0.007058
2.67541 7.79187 0.68633 0.003218 -0.010975 0.014755
2.67506 9.76770 4.81064 0.017103 -0.059892 -0.042104
4.59095 7.79556 2.08571 0.001522 0.008242 0.003852
4.59688 9.72311 3.45383 0.011122 0.006018 0.025878
2.71783 13.62276 4.66034 -0.029045 0.080787 0.031914
4.66309 13.64300 3.34553 -0.039636 -0.010201 0.072573
2.69450 11.60708 0.74410 0.021893 -0.022127 0.037908
2.64564 5.81716 4.78879 -0.001547 0.017092 -0.012581
4.61625 11.63418 2.09838 0.032073 -0.014296 -0.029954
4.56214 5.80744 3.40444 0.000315 0.010880 0.010149
2.67374 7.80565 6.12063 -0.003591 -0.019976 0.013668
2.68117 9.73268 10.17903 -0.007579 -0.013355 -0.036048
4.58996 7.81076 7.51081 -0.002472 -0.005623 -0.020701
4.59307 9.78308 8.81051 0.009796 -0.008957 0.030012
2.68823 13.57999 10.32322 0.078139 0.028801 0.005067
4.58037 13.65069 8.93801 0.064321 0.106548 -0.047258
2.67746 11.74687 6.11339 0.000662 -0.018095 0.023343
2.64775 5.79909 10.21541 -0.001680 0.004618 -0.011786
4.60021 11.75919 7.48633 0.005214 0.008052 0.015561
4.56208 5.81760 8.83059 0.000883 0.004221 0.016371
4.60807 16.68321 8.00248 -0.005358 0.163515 0.093468
2.70747 15.01784 5.61793 -0.150301 -0.021704 -0.179310
0.85098 14.94741 2.29489 0.000976 -0.037704 0.040321
2.56475 4.51172 5.85868 -0.009519 0.019253 0.001042
0.64615 4.48705 2.34264 -0.005925 0.015234 0.003467
2.79416 14.92196 0.50567 0.035193 -0.018637 0.025567
1.09336 15.24624 8.31114 -0.231511 -0.072762 -0.173926
2.56294 4.49028 0.44341 -0.005784 0.007393 -0.002678
0.64887 4.53874 7.74224 -0.006562 0.016272 0.004393
6.57180 14.99681 5.77927 0.074896 0.044780 0.003465
4.70193 14.97634 2.31295 0.026133 -0.034658 0.019842
6.39430 4.51479 5.86205 -0.005879 0.005857 -0.002352
4.48037 4.49637 2.34138 -0.006528 0.009553 0.004331
6.59485 14.95194 0.47877 0.013136 0.009733 -0.013572
4.54740 15.08459 8.04862 -0.044294 -0.214495 0.070142
6.39526 4.49075 0.44167 -0.005686 0.009240 -0.004987
4.47973 4.52524 7.74556 -0.006159 0.008188 0.004195
0.09292 15.02235 1.63074 -0.031113 0.033765 -0.005734
7.15296 4.43880 6.51664 0.010488 -0.002001 0.006468
1.40316 4.40328 1.68854 0.009689 0.001495 -0.003871
2.02257 15.03687 1.14385 -0.017384 0.014290 0.018157
0.37711 15.69595 7.82119 0.025513 -0.014052 0.115372
7.15233 4.40632 1.09569 0.008515 -0.000038 0.004604
1.40958 4.45161 7.09122 0.010010 0.003636 -0.003756
7.19006 15.73611 5.61697 -0.165301 -0.013856 -0.049170
3.93574 15.03673 1.65376 -0.020715 0.020369 -0.012621
3.32294 4.42961 6.51263 0.011497 0.006182 0.006019
5.23740 4.41214 1.68737 0.008898 -0.000809 -0.005581
5.83738 15.04621 1.13944 -0.027251 0.009809 0.014766
3.32011 4.40810 1.09753 0.009588 -0.000427 0.005464
5.23933 4.44387 7.09242 0.011638 -0.002265 -0.005380
3.29964 19.11101 7.12130 0.008087 -0.313802 -0.101242
3.61728 17.39287 6.69535 0.730473 0.149715 -0.580132
6.09093 17.21016 7.76354 0.036241 -0.078384 0.091750
2.41002 17.24126 4.19903 0.220094 0.033229 -0.013251
4.11049 17.30089 9.37922 -0.141221 0.022722 -0.111730
0.97533 16.95331 6.21402 0.079467 -0.089010 0.004405
3.28725 20.05387 7.22788 -0.062068 0.431930 0.100305
4.65486 17.71790 5.63786 -0.507040 -0.158197 0.455078
-----------------------------------------------------------------------------------
total drift: 0.041486 0.035643 0.047083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6392590904 eV
energy without entropy= -445.6424409277 energy(sigma->0) = -445.64031970
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.926 0.057 1.706
2 0.722 0.931 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.924 0.155 1.784
6 0.707 0.932 0.150 1.790
7 0.724 0.942 0.060 1.726
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.916 0.147 1.770
11 0.629 0.952 0.485 2.066
12 0.724 0.929 0.058 1.711
13 0.722 0.933 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.722 0.921 0.060 1.703
16 0.709 0.926 0.149 1.783
17 0.706 0.925 0.157 1.788
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.771
20 0.724 0.919 0.055 1.698
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.929 0.061 1.712
24 0.723 0.926 0.057 1.706
25 0.722 0.933 0.062 1.718
26 0.709 0.912 0.147 1.768
27 0.708 0.929 0.151 1.787
28 0.723 0.950 0.061 1.735
29 0.706 0.915 0.147 1.768
30 0.723 0.944 0.060 1.727
31 0.706 0.916 0.148 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.708 0.939 0.151 1.798
37 0.706 0.907 0.149 1.762
38 0.722 0.930 0.058 1.709
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.626 0.953 0.488 2.067
43 1.239 2.966 0.006 4.211
44 1.247 2.932 0.009 4.189
45 1.247 2.931 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.249 2.931 0.010 4.190
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.935 0.010 4.192
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.236 2.972 0.005 4.213
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.142 0.007 0.001 0.150
74 1.006 2.020 0.016 3.042
75 1.474 3.752 0.006 5.232
76 1.476 3.748 0.006 5.230
77 1.476 3.747 0.006 5.228
78 1.473 3.754 0.005 5.232
79 1.471 3.751 0.008 5.231
80 1.496 3.620 0.008 5.123
--------------------------------------------------
tot 61.82 110.43 4.99 177.24
total amount of memory used by VASP MPI-rank0 810251. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9236. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 714.483
User time (sec): 712.895
System time (sec): 1.588
Elapsed time (sec): 714.722
Maximum memory used (kb): 1581992.
Average memory used (kb): N/A
Minor page faults: 165625
Major page faults: 0
Voluntary context switches: 8962